(5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H41N3O8Si — CID 173369109

About (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173369109) has the molecular formula C26H41N3O8Si and a molecular weight of 551.71 g/mol. Its IUPAC name is (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 173369109
• Molecular Formula: C26H41N3O8Si
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.27
• IUPAC Name: (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)NCC(CC1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](CO[SiH](C)C)C(C)(C)C)[C@H]2C1)NC(=O)OCC=C
• InChI: InChI=1S/C26H41N3O8Si/c1-8-10-35-24(33)27-14-17(28-25(34)36-11-9-2)12-16-13-19-20(22(30)29(19)21(16)23(31)32)18(26(3,4)5)15-37-38(6)7/h8-9,17-20,38H,1-2,10-15H2,3-7H3,(H,27,33)(H,28,34)(H,31,32)/t17?,18-,19-,20+/m1/s1
• InChIKey: WIUHSYFOJHCDPY-YGFFAISXSA-N
• XLogP: 2.80
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173369109) is (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)NCC(CC1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](CO[SiH](C)C)C(C)(C)C)[C@H]2C1)NC(=O)OCC=C.

What is the InChIKey of (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WIUHSYFOJHCDPY-YGFFAISXSA-N. The full InChI is InChI=1S/C26H41N3O8Si/c1-8-10-35-24(33)27-14-17(28-25(34)36-11-9-2)12-16-13-19-20(22(30)29(19)21(16)23(31)32)18(26(3,4)5)15-37-38(6)7/h8-9,17-20,38H,1-2,10-15H2,3-7H3,(H,27,33)(H,28,34)(H,31,32)/t17?,18-,19-,20+/m1/s1.

What are the key properties of (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 551.71 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173369109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).